2-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 583496
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: c1(n(Cc2nc(C(F)(F)F)cc(n2)C)ccn1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nccn1Cc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O/c1-3-26-14-7-5-4-6-13(14)17-22-8-9-25(17)11-16-23-12(2)10-15(24-16)18(19,20)21/h4-10H,3,11H2,1-2H3
• InChIKey: UNXASKSZHOMDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{[2-(2-ethoxyphenyl)imidazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5673225
• LogD (pH = 7.4): 3.9797704
• Log P: 3.9898143
• 摩尔折射率: 101.2037 cm^3
• 极化性: 34.138153 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.46
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6